2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium

C8H20N3S+ — CID 20843860

IUPAC2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium
SMILESCC/N=C(\N)SCC[N+](C)(C)C
InChIInChI=1S/C8H20N3S/c1-5-10-8(9)12-7-6-11(2,3)4/h5-7H2,1-4H3,(H2,9,10)/q+1
InChIKeyZGXTWHWPMLKGKP-UHFFFAOYSA-N
MW190.34 g/mol
LogP0.76
Rot. Bonds4

About 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium

2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium (PubChem CID 20843860) has the molecular formula C8H20N3S+ and a molecular weight of 190.34 g/mol. Its IUPAC name is 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium.

Molecular Properties

Compound Name2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium
PubChem CID20843860
Molecular FormulaC8H20N3S+
Molecular Weight190.34 g/mol
Exact Mass190.14
IUPAC Name2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium
SMILESCC/N=C(\N)SCC[N+](C)(C)C
InChIInChI=1S/C8H20N3S/c1-5-10-8(9)12-7-6-11(2,3)4/h5-7H2,1-4H3,(H2,9,10)/q+1
InChIKeyZGXTWHWPMLKGKP-UHFFFAOYSA-N
XLogP0.76
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium?
The IUPAC name of 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium (CID 20843860) is 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium.
What is the SMILES notation for 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium?
The canonical SMILES for 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium is CC/N=C(\N)SCC[N+](C)(C)C.
What is the InChIKey of 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium?
The InChIKey is ZGXTWHWPMLKGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N3S/c1-5-10-8(9)12-7-6-11(2,3)4/h5-7H2,1-4H3,(H2,9,10)/q+1.
What are the key properties of 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium?
2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium has a molecular weight of 190.34 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-ethylcarbamimidoyl)sulfanylethyl-trimethylazanium is sourced from PubChem (CID 20843860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).